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	hartrees
Energy at 0K	-115.584815
Energy at 298.15K	-115.585824
HF Energy	-115.249847
Nuclear repulsion energy	53.456033

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3577	3373	58.43
2	A₁	3260	3074	1.75
3	A₁	2403	2266	8.17
4	A₁	1515	1429	0.02
5	A₁	1075	1013	11.18
6	B₁	635	599	18.61
7	B₁	594	560	94.53
8	B₁	430	405	5.55
9	B₂	3369	3177	0.46
10	B₂	1097	1035	0.36
11	B₂	761	718	54.63
12	B₂	410	386	5.64

Atom	y (Å)	z (Å)
C1	0.000	-1.253
C2	0.000	0.132
C3	0.000	1.325
H4	0.930	-1.805
H5	-0.930	-1.805
H6	0.000	2.391

	C1	C2	C3	H4	H5	H6
C1		1.3853	2.5783	1.0817	1.0817	3.6444
C2	1.3853		1.1930	2.1489	2.1489	2.2590
C3	2.5783	1.1930		3.2654	3.2654	1.0661
H4	1.0817	2.1489	3.2654		1.8608	4.2980
H5	1.0817	2.1489	3.2654	1.8608		4.2980
H6	3.6444	2.2590	1.0661	4.2980	4.2980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.668
C2	C1	H5	120.668	C2	C3	H6	180.000
H4	C1	H5	118.663

All results from a given calculation for C₃H₃ (Propargyl radical)

using model chemistry: MP2/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C3H3 (Propargyl radical)

using model chemistry: MP2/6-31G*

States and conformations

All results from a given calculation for C₃H₃ (Propargyl radical)